pyributicarb_CONF104_gas

Title:	pyributicarb_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434504
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H22N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
pyributicarb_CONF104_gas
S	-2.418365	1.607936	0.249702
O	-0.328221	0.012511	0.476763
O	0.062850	-4.127191	-1.312360
N	-2.247324	-0.909615	1.068031
N	-1.086395	-2.562543	-0.105990
C	3.208545	3.353943	0.020920
C	2.183319	2.427414	-0.623805
C	4.004446	4.146874	-1.015611
C	4.195574	2.519399	0.847484
C	2.486997	4.352382	0.935659
C	1.352712	1.654909	0.190700
C	2.027041	2.312490	-2.000225
C	0.413847	0.811400	-0.362322
C	1.076306	1.458159	-2.546534
C	0.257879	0.698389	-1.734374
C	-1.648399	0.200219	0.582912
C	-1.599942	-2.170032	1.051424
C	-3.651552	-0.848042	1.434277
C	-1.565024	-2.942651	2.196842
C	-0.963329	-4.195150	2.107850
C	-0.489330	-3.731091	-0.167990
C	-0.409257	-4.610305	0.919483
C	0.072665	-3.217024	-2.396025
H	4.574756	3.496435	-1.680829
H	3.361141	4.781004	-1.627772
H	4.718337	4.799653	-0.511228
H	3.697363	1.962859	1.641990
H	4.722275	1.798223	0.220847
H	4.941249	3.164157	1.317283
H	1.940115	3.855828	1.737510
H	3.204819	5.031105	1.401104
H	1.770116	4.952942	0.374461
H	1.426777	1.707171	1.269619
H	2.646242	2.889541	-2.671944
H	0.974004	1.390324	-3.621620
H	-0.489104	0.032955	-2.146520
H	-3.950954	-1.810655	1.839328
H	-4.267790	-0.621541	0.564155
H	-3.823948	-0.072299	2.178152
H	-1.974552	-2.578963	3.128502
H	-0.915726	-4.834121	2.979613
H	0.079377	-5.568407	0.815542
H	0.600524	-2.294713	-2.146097
H	-0.936383	-2.960180	-2.722844
H	0.595839	-3.724744	-3.202836

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C16	1.638763
O2	C13	1.375846
O2	C16	1.337674
O3	C21	1.330932
O3	C23	1.415214
N4	C17	1.417050
N4	C16	1.351215
N4	C18	1.452509
N5	C17	1.325671
N5	C21	1.313710
C6	C8	1.528592
C6	C10	1.534360
C6	C7	1.524865
C6	C9	1.534242
C7	C11	1.396456
C7	C12	1.390022
C8	H26	1.090946
C8	H24	1.091256
C8	H25	1.091194
C9	H27	1.090500
C9	H28	1.090955
C9	H29	1.091996
C10	H32	1.090658
C10	H31	1.092050
C10	H30	1.090234
C11	C13	1.377973
C11	H33	1.082720
C12	H34	1.080557
C12	C14	1.390047
C13	C15	1.385505
C14	H35	1.082071
C14	C15	1.380825
C15	H36	1.081966
C17	C19	1.382079
C18	H39	1.088507
C18	H37	1.086431
C18	H38	1.090029
C19	C20	1.392376
C19	H40	1.080728
C20	C22	1.375342
C20	H41	1.081906
C21	C22	1.400724
C22	H42	1.080521
C23	H44	1.091310
C23	H43	1.091676
C23	H45	1.087398

Total SCF energy

	Value	Units
Total Energy	-1357.39440310	Eh
Nuclear Repulsion	2084.41125253	Eh
Electronic Energy	-3441.80565563	Eh
One Electron Energy	-5995.99776342	Eh
Two Electron Energy	2554.19210779	Eh
Potential Energy	-2709.93745512	Eh
Kinetic Energy	1352.54305202	Eh
Virial Ratio	2.00358684
Dispersion correction	-0.022319444	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.89225	-19.45110	0.44115
y	15.61280	-16.72521	-1.11241
z	-0.85719	1.20617	0.34897
μ [Debye]			3.16844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1357.3944031	Eh
Final Single Point Energy	-1357.41672254
Nuclear Repulsion	2084.41125253	Eh
Dispersion correction	-0.022319444	Eh

Report data

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